(5Z)-5-[(1,3-benzodioxo-5-yl)methylene]-3-methyl-2-[2-(Z)-(4-methoxybenzylideneamino)ethylamino]-3,5-dihydro-4Himidazol-4-one

ID: ALA1081558

Chembl Id: CHEMBL1081558

PubChem CID: 135860188

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1

Standard InChI:  InChI=1S/C22H22N4O4/c1-26-21(27)18(11-16-5-8-19-20(12-16)30-14-29-19)25-22(26)24-10-9-23-13-15-3-6-17(28-2)7-4-15/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,25)/b18-11-,23-13+

Standard InChI Key:  HYZCCPWOMHLGOG-WJBQSONESA-N

Alternative Forms

1. Parent:

   

   ALA1081558

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 2.30

#Rotatable Bonds: 6

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.41

CX LogP: 2.46

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.53

References

1. Debdab M, Renault S, Lozach O, Meijer L, Paquin L, Carreaux F, Bazureau JP..  (2010)  Synthesis and preliminary biological evaluation of new derivatives of the marine alkaloid leucettamine B as kinase inhibitors.,  45  (2): [PMID:19879673] [10.1016/j.ejmech.2009.10.009]

Source

Source(1):

• Scientific Literature